ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H17N5O2 — CID 165430648

IUPACethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCc1nc2ncnn2c(-c2ccncc2)c1C(=O)OCC
InChIInChI=1S/C16H17N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10H,3-5H2,1-2H3
InChIKeyBPLSPMYRGHFGHI-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.32
Rot. Bonds5

About ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 165430648) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID165430648
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Nameethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCc1nc2ncnn2c(-c2ccncc2)c1C(=O)OCC
InChIInChI=1S/C16H17N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10H,3-5H2,1-2H3
InChIKeyBPLSPMYRGHFGHI-UHFFFAOYSA-N
XLogP2.32
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ridine-5-carboxylic acid ethyl ester
CID 14590509
Ethyl 7-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 679547
Ethyl 7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754764
ethyl 3-cyclopropyl-1-methyl-4-morpholino-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 2818961
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
Ethyl 5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 822828
Prop-2-enyl 4-amino-6-methyl-1-pent-4-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 9994975
Prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10018405
Ethyl 4-amino-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10083347
Prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086279
Ethyl 4-amino-1-benzyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086715
Prop-2-enyl 4-amino-6-methyl-1-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10355880

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 165430648) is ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCc1nc2ncnn2c(-c2ccncc2)c1C(=O)OCC.
What is the InChIKey of ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is BPLSPMYRGHFGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10H,3-5H2,1-2H3.
What are the key properties of ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 165430648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).